(3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione

C13H20N2O4 — CID 6712315

IUPAC(3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione
SMILESCC(C)[C@@H]1OC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C13H20N2O4/c1-7(2)10-12(17)15-6-4-5-9(15)11(16)14-8(3)13(18)19-10/h7-10H,4-6H2,1-3H3,(H,14,16)/t8-,9+,10+/m1/s1
InChIKeyIVNUYEBMXBKLEN-UTLUCORTSA-N
MW268.31 g/mol
LogP0.06
Rot. Bonds1

About (3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione

(3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione (PubChem CID 6712315) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione.

Molecular Properties

Compound Name(3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione
PubChem CID6712315
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione
SMILESCC(C)[C@@H]1OC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C13H20N2O4/c1-7(2)10-12(17)15-6-4-5-9(15)11(16)14-8(3)13(18)19-10/h7-10H,4-6H2,1-3H3,(H,14,16)/t8-,9+,10+/m1/s1
InChIKeyIVNUYEBMXBKLEN-UTLUCORTSA-N
XLogP0.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione?
The IUPAC name of (3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione (CID 6712315) is (3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione.
What is the SMILES notation for (3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione?
The canonical SMILES for (3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione is CC(C)[C@@H]1OC(=O)[C@@H](C)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione?
The InChIKey is IVNUYEBMXBKLEN-UTLUCORTSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-7(2)10-12(17)15-6-4-5-9(15)11(16)14-8(3)13(18)19-10/h7-10H,4-6H2,1-3H3,(H,14,16)/t8-,9+,10+/m1/s1.
What are the key properties of (3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione?
(3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione has a molecular weight of 268.31 g/mol, XLogP of 0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,11aS)-3-methyl-6-propan-2-yl-2,3,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]oxadiazonine-1,4,7-trione is sourced from PubChem (CID 6712315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).